Home Features All Datasets Advanced search How to cite FAQ Contact

34 HCl ... methanol 1.00

From Dataset: X40x10: Dissociation curves for the X40 data set

Dataset reference: Řezáč, J., Riley, K.E., Hobza, P., J. Chem. Theory Comput. (2012), DOI: 10.1021/ct300647k

Optimization level: MP2/cc-pVTZ (intermolecular distance scaled by 1.0)

Tags: H-bond(X-O), iodine


Structure:

8

Cl    0.377733920  -0.000000483   0.006430557
H    0.049409273  -0.000001882   1.255616511
O   -0.222253009   0.000007110   3.083071474
H   -1.034466456  -0.000005358   3.594289458
C    0.882527847   0.000001119   3.981822683
H    1.779158995  -0.000000399   3.370657555
H    0.890887387   0.888981444   4.611462015
H    0.890883043  -0.888981550   4.611458748

save structure as file..



Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -6.259